4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(5-cyclopentyl-2-methoxyphenyl)-4,5-dimethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

C38H39F6N3O6 — CID 23641317

About 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(5-cyclopentyl-2-methoxyphenyl)-4,5-dimethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(5-cyclopentyl-2-methoxyphenyl)-4,5-dimethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 23641317) has the molecular formula C38H39F6N3O6 and a molecular weight of 747.73 g/mol. Its IUPAC name is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(5-cyclopentyl-2-methoxyphenyl)-4,5-dimethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(5-cyclopentyl-2-methoxyphenyl)-4,5-dimethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• PubChem CID: 23641317
• Molecular Formula: C38H39F6N3O6
• Molecular Weight: 747.73 g/mol
• Exact Mass: 747.27
• IUPAC Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(5-cyclopentyl-2-methoxyphenyl)-4,5-dimethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• SMILES: COc1cc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c(-c2cc(C3CCCC3)ccc2OC)cc1OC
• InChI: InChI=1S/C38H39F6N3O6/c1-50-32-11-10-25(24-7-4-5-8-24)15-31(32)30-18-34(52-3)33(51-2)16-26(30)22-47(36-45-19-29(20-46-36)53-12-6-9-35(48)49)21-23-13-27(37(39,40)41)17-28(14-23)38(42,43)44/h10-11,13-20,24H,4-9,12,21-22H2,1-3H3,(H,48,49)
• InChIKey: ZIUAPNLFPZWMTR-UHFFFAOYSA-N
• XLogP: 9.31
• TPSA: 103.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.73
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(5-cyclopentyl-2-methoxyphenyl)-4,5-dimethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(5-cyclopentyl-2-methoxyphenyl)-4,5-dimethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 23641317) is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(5-cyclopentyl-2-methoxyphenyl)-4,5-dimethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

What is the SMILES notation for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(5-cyclopentyl-2-methoxyphenyl)-4,5-dimethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The canonical SMILES for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(5-cyclopentyl-2-methoxyphenyl)-4,5-dimethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is COc1cc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c(-c2cc(C3CCCC3)ccc2OC)cc1OC.

What is the InChIKey of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(5-cyclopentyl-2-methoxyphenyl)-4,5-dimethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The InChIKey is ZIUAPNLFPZWMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F6N3O6/c1-50-32-11-10-25(24-7-4-5-8-24)15-31(32)30-18-34(52-3)33(51-2)16-26(30)22-47(36-45-19-29(20-46-36)53-12-6-9-35(48)49)21-23-13-27(37(39,40)41)17-28(14-23)38(42,43)44/h10-11,13-20,24H,4-9,12,21-22H2,1-3H3,(H,48,49).

What are the key properties of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(5-cyclopentyl-2-methoxyphenyl)-4,5-dimethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(5-cyclopentyl-2-methoxyphenyl)-4,5-dimethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 747.73 g/mol, XLogP of 9.31, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(5-cyclopentyl-2-methoxyphenyl)-4,5-dimethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 23641317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).